Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_min_autotools: [foss2023b-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177379e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 7.105427357601002e-15 | PASS |
| Energy [step 5] | -3.790974154516925e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -5.684341886080801e-14 | PASS |
| Energy [step 10] | -3.790950309455624e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -3.552713678800501e-14 | PASS |
| Energy [step 15] | -3.790933797735690e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 0.000000000000000e+00 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Forces [step 1] | -1.422367890290932e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.320124565218350e-15 | PASS |
| Forces [step 5] | -7.618874990413138e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | 6.617970060851519e-16 | PASS |
| Forces [step 10] | -9.391687584810127e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | 9.992007221626409e-16 | PASS |
| Forces [step 15] | -1.049280232292182e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | 1.106753577673203e-15 | PASS |
| Forces [step 20] | -9.513371027087603e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.239806868280624e-14 | PASS |